HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 6.001 | 13.306 | 14.222 | 90.00 | 91.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.630 | 13.208 | 13.947 | 90.00 | 93.95 | 90.00 | -737.410 eV | 1.66% | Download CIF |
| MACE-OFF | P21 (4) | 5.826 | 12.982 | 13.871 | 90.00 | 91.05 | 90.00 | -93454.941 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21 (4) | 5.918 | 13.293 | 14.217 | 90.00 | 91.93 | 90.00 | -735.252 eV | 0.26% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.670 | 12.771 | 13.596 | 90.00 | 90.00 | 90.00 | -737.527 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.849 | 12.563 | 13.592 | 90.00 | 90.00 | 90.00 | -93455.096 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21 (4) | 5.963 | 12.737 | 14.113 | 90.00 | 90.00 | 90.00 | -734.901 eV | 1.13% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.